Information card for entry 4121084

Structure parameters

• Formula: C45 H47 F6 Fe N3 O4 P
• Calculated formula: C45 H47 F6 Fe N3 O4 P
• SMILES: [Fe]12(Oc3ccc(OC)cc3)(Oc3ccc(OC)cc3)[n]3c(cccc3C(=[N]2c2c(cccc2C)C)C)C(=[N]1c1c(cccc1C)C)C.[P](F)(F)(F)(F)(F)[F-].c1ccccc1
• Title of publication: Redox-Controlled Polymerization of Lactide Catalyzed by Bis(imino)pyridine Iron Bis(alkoxide) Complexes
• Authors of publication: Ashley B. Biernesser; Bo Li; Jeffery A. Byers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16553 - 16560
• a: 24.1694 ± 0.0015 Å
• b: 11.6266 ± 0.0009 Å
• c: 15.5172 ± 0.0009 Å
• α: 90°
• β: 102.859 ± 0.004°
• γ: 90°
• Cell volume: 4251.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes